(1S,5R)-N-ethyl-N-methyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 437628
• 分子式: C14H22N4O3S2
• 平均质量: 358.47948
• 单一同位素质量: 358.11333258
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncsc1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C14H22N4O3S2/c1-3-16(2)23(20,21)17-6-11-4-5-13(8-17)18(14(11)19)7-12-9-22-10-15-12/h9-11,13H,3-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: LMVHDXVJQQWCLR-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-ethyl-N-methyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1S,5R)-N-ethyl-N-methyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1S*,5R*)-N-ethyl-N-methyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5175288
• LogD (pH = 7.4): -0.51738596
• Log P: -0.5173842
• 摩尔折射率: 88.0205 cm^3
• 极化性: 35.060596 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.27
• LOG S: -2.04
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3